MMsINC Database Search


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MMsINC code: MMs01804200

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C25H22N2O2/c1-17-10-12-21(13-11-17)27(25(29)19-7-5-6-18(2)14-19)16-20-15-24(28)26-23-9-4-3-8-22(20)23/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.816 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.83096	SlogP: 4.98594	Reactive groups: 0

Topological Properties
Globularity: 0.168537	Sterimol/B1: 2.11846	Sterimol/B2: 3.20598	Sterimol/B3: 4.86837
Sterimol/B4: 11.2139	Sterimol/L: 14.2288

Surface and Volume Properties
Accessible surface: 617.523	Positive charged surface: 371.164	Negative charged surface: 246.358	Volume: 377.625
Hydrophobic surface: 511.899	Hydrophilic surface: 105.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.